Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nn(-c2cc(OC(C)C)c(Cl)cc2F)c(C)c1C
InChiKey
TZFYSAOKOYAASI-UHFFFAOYSA-N
Route Content Hash
61a0b8b366e5bf3ef07278ba689db8e115bc414791a5ced18d45c475dd6d7a0f
Route Signature
03d9408febb5625fd7e97e65c228d974eee3622b6967417bc22865909471b4fb
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b4004ou7qddmwau9ckw",
"signature": "03d9408febb5625fd7e97e65c228d974eee3622b6967417bc22865909471b4fb",
"contentHash": "61a0b8b366e5bf3ef07278ba689db8e115bc414791a5ced18d45c475dd6d7a0f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4004ot7qdd2y2khg8g",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07221",
"moleculeId": "s0ccehqvuricnuc5ls5tmhm2",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s0ccehqvuricnuc5ls5tmhm2",
"inchikey": "TZFYSAOKOYAASI-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2cc(OC(C)C)c(Cl)cc2F)c(C)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0b4004ou7qddmwau9ckw",
"moleculeId": "s0ccehqvuricnuc5ls5tmhm2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04752326;;176234\",\"rsmi\":\"I[CH:13]([CH3:14])[CH3:15].[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([OH:12])[cH:16]2)[c:17]([CH3:18])[c:19]1[CH3:20]>CS(C)=O.Cc1ccccc1.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([O:12][CH:13]([CH3:14])[CH3:15])[cH:16]2)[c:17]([CH3:18])[c:19]1[CH3:20]\"}",
"molecule": {
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"smiles": "Cc1nn(-c2cc(OC(C)C)c(Cl)cc2F)c(C)c1C"
},
"children": [
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"smiles": "CC(C)I"
},
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},
{
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"metadata": "{\"ID\":\"US04752326;;176231\",\"rsmi\":\"CS(=O)(=O)[O:12][c:11]1[c:9]([Cl:10])[cH:8][c:6]([F:7])[c:5](-[n:4]2[n:3][c:2]([CH3:1])[c:16]([CH3:17])[c:14]2[CH3:15])[cH:13]1>CCO.Cl.[Na+].O>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([OH:12])[cH:13]2)[c:14]([CH3:15])[c:16]1[CH3:17]\"}",
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"inchikey": "XPPULBNQSNWIHS-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2cc(O)c(Cl)cc2F)c(C)c1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US04752326;;176228\",\"rsmi\":\"O=[C:2]([CH3:1])[CH:20]([C:18](=O)[CH3:19])[CH3:21].[NH2:3][NH:4][c:5]1[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17]1>CCO.Cc1ccccc1.O>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17]2)[c:18]([CH3:19])[c:20]1[CH3:21]\"}",
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},
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{
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"metadata": "{\"ID\":\"US04752326;;176249\",\"rsmi\":\"O=[N:14]O.[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([NH2:13])[cH:15]1>Cl.O.[Na+].[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([NH:13][NH2:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "OMJYAIOCHMFHJP-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Oc1cc(NN)c(F)cc1Cl"
},
"children": [
{
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"metadata": "{\"ID\":\"US04752326;;176248\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:10]([F:11])[cH:9][c:7]([Cl:8])[c:6]([O:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:14]1>Cl.O.[Fe].[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([NH2:13])[cH:14]1\"}",
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"metadata": "{\"ID\":\"US04752326;;176247\",\"rsmi\":\"O[N+:13](=[O:14])[O-:15].[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:16]1>O=S(=O)(O)O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}",
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{
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{
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{
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]
}
}